(4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C31H45NO6Si — CID 10076375

About (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10076375) has the molecular formula C31H45NO6Si and a molecular weight of 555.79 g/mol. Its IUPAC name is (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 10076375
• Molecular Formula: C31H45NO6Si
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.30
• IUPAC Name: (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CO
• InChI: InChI=1S/C31H45NO6Si/c1-21(2)26-20-37-30(36)32(26)29(35)23(4)18-22(3)28(27(34)19-33)38-39(31(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,21-23,26-28,33-34H,18-20H2,1-7H3/t22-,23-,26+,27+,28-/m0/s1
• InChIKey: HOZIQKRJRXOWIE-BBCOEQOVSA-N
• XLogP: 3.95
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10076375) is (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)C[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CO.

What is the InChIKey of (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is HOZIQKRJRXOWIE-BBCOEQOVSA-N. The full InChI is InChI=1S/C31H45NO6Si/c1-21(2)26-20-37-30(36)32(26)29(35)23(4)18-22(3)28(27(34)19-33)38-39(31(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,21-23,26-28,33-34H,18-20H2,1-7H3/t22-,23-,26+,27+,28-/m0/s1.

What are the key properties of (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 555.79 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,4S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-2,4-dimethylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10076375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).